CID 16061369

2,4,4-trimethyl-3-oxopentanoyl-coa

Structural Information

Molecular Formula
C29H48N7O18P3S
SMILES
CC(C(=O)C(C)(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C29H48N7O18P3S/c1-15(21(39)28(2,3)4)27(42)58-10-9-31-17(37)7-8-32-25(41)22(40)29(5,6)12-51-57(48,49)54-56(46,47)50-11-16-20(53-55(43,44)45)19(38)26(52-16)36-14-35-18-23(30)33-13-34-24(18)36/h13-16,19-20,22,26,38,40H,7-12H2,1-6H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t15?,16-,19-,20-,22+,26-/m1/s1
InChIKey
KEMOPGZOWQCHCT-PTUWPOBESA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2,4,4-trimethyl-3-oxopentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

907.1989 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.206176 261.3
[M+Na]+ 930.188118 265.9
[M-H]- 906.191624 262.7
[M+NH4]+ 925.232723 262.7
[M+K]+ 946.162058 258.3
[M+H-H2O]+ 890.196160 244.7
[M+HCOO]- 952.197101 263.8
[M+CH3COO]- 966.212751 266.9
[M+Na-2H]- 928.173566 267.4
[M]+ 907.19835142 266.4
[M]- 907.19944858 266.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.